hexyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate

C16H24F7NO3 — CID 91740732

IUPAChexyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate
SMILESCCCCCCOC(=O)C(CC(C)C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H24F7NO3/c1-4-5-6-7-8-27-12(25)11(9-10(2)3)24-13(26)14(17,18)15(19,20)16(21,22)23/h10-11H,4-9H2,1-3H3,(H,24,26)
InChIKeyUKJDZPPETVYEFP-UHFFFAOYSA-N
MW411.36 g/mol
LogP4.47
Rot. Bonds11

About hexyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate

hexyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate (PubChem CID 91740732) has the molecular formula C16H24F7NO3 and a molecular weight of 411.36 g/mol. Its IUPAC name is hexyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate.

Molecular Properties

Compound Namehexyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate
PubChem CID91740732
Molecular FormulaC16H24F7NO3
Molecular Weight411.36 g/mol
Exact Mass411.16
IUPAC Namehexyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate
SMILESCCCCCCOC(=O)C(CC(C)C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H24F7NO3/c1-4-5-6-7-8-27-12(25)11(9-10(2)3)24-13(26)14(17,18)15(19,20)16(21,22)23/h10-11H,4-9H2,1-3H3,(H,24,26)
InChIKeyUKJDZPPETVYEFP-UHFFFAOYSA-N
XLogP4.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate?
The IUPAC name of hexyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate (CID 91740732) is hexyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate.
What is the SMILES notation for hexyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate?
The canonical SMILES for hexyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate is CCCCCCOC(=O)C(CC(C)C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of hexyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate?
The InChIKey is UKJDZPPETVYEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F7NO3/c1-4-5-6-7-8-27-12(25)11(9-10(2)3)24-13(26)14(17,18)15(19,20)16(21,22)23/h10-11H,4-9H2,1-3H3,(H,24,26).
What are the key properties of hexyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate?
hexyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate has a molecular weight of 411.36 g/mol, XLogP of 4.47, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate is sourced from PubChem (CID 91740732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).